Crystallography Open Database

Information card for entry 4318448

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Structure parameters

Formula	C12 H12 N2 S2 Te
Calculated formula	C12 H12 N2 S2 Te
SMILES	[Te](Sc1c(cccc1)N)Sc1c(cccc1)N
Title of publication	Conformation versus Coordination: Synthesis and Structural Investigations of Tellurium(II) Dithiolates Derived from β-Donor-Substituted Thiols
Authors of publication	Holger Fleischer; Dieter Schollmeyer
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	4739 - 4747
a	10.2853 ± 0.0002 Å
b	19.0645 ± 0.0003 Å
c	14.0781 ± 0.0003 Å
α	90°
β	94.839 ± 0.001°
γ	90°
Cell volume	2750.65 ± 0.09 Å³
Cell temperature	186 ± 2 K
Ambient diffraction temperature	186 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4318448.cif
179264	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/84.	4318448.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318448.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318448.cif
15162	2011-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4318448 via cif-deposit CGI script.	4318448.cif